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	hartrees
Energy at 0K	-192.272460
Energy at 298.15K	-192.278750
HF Energy	-191.885886
Nuclear repulsion energy	115.619655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3023	32.11
2	A'	3038	2925	17.92
3	A'	3020	2909	61.79
4	A'	2980	2870	103.47
5	A'	1595	1536	54.16
6	A'	1541	1484	6.18
7	A'	1505	1449	22.68
8	A'	1464	1410	10.40
9	A'	1420	1368	4.87
10	A'	1384	1333	7.78
11	A'	1121	1080	14.67
12	A'	1031	993	1.33
13	A'	850	818	16.23
14	A'	658	634	5.93
15	A'	253	244	8.75
16	A"	3146	3030	37.57
17	A"	3067	2954	16.98
18	A"	1535	1479	8.07
19	A"	1296	1248	0.74
20	A"	1168	1125	1.87
21	A"	908	875	1.14
22	A"	703	677	6.78
23	A"	218	210	0.48
24	A"	128	123	4.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	0.461	0.000
C2	0.000	0.942	0.000
C3	-1.024	-0.202	0.000
O4	-0.721	-1.435	0.000
H5	2.161	1.331	0.000
H6	1.692	-0.154	0.891
H7	1.692	-0.154	-0.891
H8	-0.211	1.574	0.887
H9	-0.211	1.574	-0.887
H10	-2.093	0.107	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5569	2.5913	2.9063	1.1041	1.1031	1.1031	2.2109	2.2109	3.5915
C2	1.5569		1.5358	2.4846	2.1956	2.2040	2.2040	1.1094	1.1094	2.2536
C3	2.5913	1.5358		1.2696	3.5349	2.8586	2.8586	2.1457	2.1457	1.1131
O4	2.9063	2.4846	1.2696		3.9951	2.8736	2.8736	3.1789	3.1789	2.0644
H5	1.1041	2.1956	3.5349	3.9951		1.7945	1.7945	2.5440	2.5440	4.4266
H6	1.1031	2.2040	2.8586	2.8736	1.7945		1.7815	2.5709	3.1256	3.8972
H7	1.1031	2.2040	2.8586	2.8736	1.7945	1.7815		3.1256	2.5709	3.8972
H8	2.2109	1.1094	2.1457	3.1789	2.5440	2.5709	3.1256		1.7737	2.5458
H9	2.2109	1.1094	2.1457	3.1789	2.5440	3.1256	2.5709	1.7737		2.5458
H10	3.5915	2.2536	1.1131	2.0644	4.4266	3.8972	3.8972	2.5458	2.5458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.828	C1	C2	H8	110.920
C1	C2	H9	110.920	C2	C1	H5	110.024
C2	C1	H6	110.747	C2	C1	H7	110.747
C2	C3	O4	124.386	C2	C3	H10	115.672
C3	C2	H8	107.323	C3	C2	H9	107.323
O4	C3	H10	119.942	H5	C1	H6	108.776
H5	C1	H7	108.776	H6	C1	H7	107.701
H8	C2	H9	106.146

All results from a given calculation for CH₃CH₂CHO (Propanal)

using model chemistry: MP2/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2CHO (Propanal)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH₂CHO (Propanal)